Prothiofos_CONF585_water

Title:	Prothiofos_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393801
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF585_water
Cl	-0.644547	1.663229	-2.313819
Cl	-5.082471	1.980915	0.683756
S	2.674000	-1.451339	-1.026474
S	1.170096	-1.029672	2.032621
P	1.309494	-0.492356	0.190307
O	-0.061668	-0.714210	-0.688338
O	1.679763	1.027996	-0.100817
C	2.532872	-3.185666	-0.434399
C	3.556925	-3.534984	0.628212
C	4.992771	-3.457136	0.139136
C	-1.229449	-0.084022	-0.341181
C	1.835055	2.038029	0.919886
C	-1.623397	1.054716	-1.036111
C	-2.041293	-0.589577	0.661458
C	0.519718	2.685017	1.271121
C	-2.810766	1.696156	-0.724259
C	-3.232515	0.039939	0.982883
C	-3.600325	1.182671	0.291177
H	2.673499	-3.790321	-1.331310
H	1.513610	-3.358324	-0.090917
H	3.412976	-2.892604	1.498321
H	3.336333	-4.554360	0.956632
H	5.258876	-2.447164	-0.176831
H	5.686711	-3.742763	0.929721
H	5.160617	-4.126084	-0.706615
H	2.306988	1.600466	1.800528
H	2.526902	2.761804	0.493115
H	-1.747874	-1.488888	1.184840
H	0.054029	3.146834	0.401065
H	-0.179871	1.971263	1.707817
H	0.699614	3.468013	2.008579
H	-3.109515	2.582272	-1.266904
H	-3.861394	-0.362227	1.764756

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720748
Cl2	C18	1.728603
S3	P5	2.064481
S3	C8	1.838032
S4	P5	1.924126
P5	O7	1.591641
P5	O6	1.643570
O6	C11	1.371629
O7	C12	1.444340
C8	H19	1.090795
C8	H20	1.089351
C8	C9	1.516526
C9	H21	1.091083
C9	C10	1.518851
C9	H22	1.093457
C10	H24	1.090028
C10	H25	1.091310
C10	H23	1.091188
C11	C14	1.385627
C11	C13	1.390988
C12	H26	1.090739
C12	H27	1.088410
C12	C15	1.507339
C13	C16	1.385114
C14	C17	1.385141
C14	H28	1.081103
C15	H31	1.090546
C15	H30	1.090675
C15	H29	1.089559
C16	H32	1.081164
C16	C18	1.384984
C17	H33	1.080996
C17	C18	1.385488

Solvation input


CPCM Dielectric	-0.01624308Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99457127	Eh
Nuclear Repulsion	2139.46933682	Eh
Electronic Energy	-4776.46390809	Eh
One Electron Energy	-7891.12988735	Eh
Two Electron Energy	3114.66597926	Eh
Potential Energy	-5268.01223984	Eh
Kinetic Energy	2631.01766857	Eh
Virial Ratio	2.00227171
Dispersion correction	-0.018884702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77401	-28.48299	0.29103
y	-14.97982	14.69316	-0.28665
z	10.42199	-10.09706	0.32493
μ [Debye]			1.32673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99457127	Eh
Final Single Point Energy	-2637.01345598
CPCM Dielectric	-0.01624308	Eh
Nuclear Repulsion	2139.46933682	Eh
Dispersion correction	-0.018884702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License